(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H76FN13O7S — CID 162650471

About (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162650471) has the molecular formula C58H76FN13O7S and a molecular weight of 1118.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162650471
• Molecular Formula: C58H76FN13O7S
• Molecular Weight: 1118.39 g/mol
• Exact Mass: 1117.57
• IUPAC Name: (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H76FN13O7S/c1-39-52(80-38-64-39)42-7-5-40(6-8-42)33-63-55(75)49-31-46(74)36-72(49)56(76)53(58(2,3)4)60-17-25-77-27-29-79-30-28-78-26-24-69-20-22-70(23-21-69)45-13-14-50(61-34-45)67-51-32-47-48(35-62-51)66-57(65-44-11-9-43(59)10-12-44)68-54(47)71-18-15-41(37-73)16-19-71/h5-14,32,34-35,38,41,46,49,53,60,73-74H,15-31,33,36-37H2,1-4H3,(H,63,75)(H,61,62,67)(H,65,66,68)/t46-,49+,53-/m1/s1
• InChIKey: FFHRIJQREBDIFV-XYNMIOBWSA-N
• XLogP: 6.14
• TPSA: 227.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1118.39
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162650471) is (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCOCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FFHRIJQREBDIFV-XYNMIOBWSA-N. The full InChI is InChI=1S/C58H76FN13O7S/c1-39-52(80-38-64-39)42-7-5-40(6-8-42)33-63-55(75)49-31-46(74)36-72(49)56(76)53(58(2,3)4)60-17-25-77-27-29-79-30-28-78-26-24-69-20-22-70(23-21-69)45-13-14-50(61-34-45)67-51-32-47-48(35-62-51)66-57(65-44-11-9-43(59)10-12-44)68-54(47)71-18-15-41(37-73)16-19-71/h5-14,32,34-35,38,41,46,49,53,60,73-74H,15-31,33,36-37H2,1-4H3,(H,63,75)(H,61,62,67)(H,65,66,68)/t46-,49+,53-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1118.39 g/mol, XLogP of 6.14, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[2-[2-[2-[2-[4-[6-[[2-(4-fluoroanilino)-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162650471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).